dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate

C11H14O4 — CID 15499170

IUPACdimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2C=CCCC21
InChIInChI=1S/C11H14O4/c1-14-9(12)11(10(13)15-2)7-5-3-4-6-8(7)11/h3,5,7-8H,4,6H2,1-2H3
InChIKeyRMBJTYSEXJKQKU-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds2

About dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate

dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate (PubChem CID 15499170) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate
PubChem CID15499170
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2C=CCCC21
InChIInChI=1S/C11H14O4/c1-14-9(12)11(10(13)15-2)7-5-3-4-6-8(7)11/h3,5,7-8H,4,6H2,1-2H3
InChIKeyRMBJTYSEXJKQKU-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate?
The IUPAC name of dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate (CID 15499170) is dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate.
What is the SMILES notation for dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate?
The canonical SMILES for dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)C2C=CCCC21.
What is the InChIKey of dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate?
The InChIKey is RMBJTYSEXJKQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-9(12)11(10(13)15-2)7-5-3-4-6-8(7)11/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate?
dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[4.1.0]hept-2-ene-7,7-dicarboxylate is sourced from PubChem (CID 15499170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).